3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 1 0 0 0 0 0999 V2000
0.6769 3.6469 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 3.0569 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 0.7234 -0.6105 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 3.6589 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 -0.3441 0.8235 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 1.5729 0.6267 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3462 1.3893 -0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0288 0.9812 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -0.4406 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 -0.3212 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 1.6014 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3077 0.8706 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5845 -1.5557 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 0.4585 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3912 -0.0592 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9173 -1.5220 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 3.0724 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 2.7789 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -1.4181 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 -0.9323 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0648 -2.6408 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 0.7909 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 -2.5703 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 -1.4119 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 -1.8321 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 -2.7519 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 -3.1756 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 -3.6262 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 1.1808 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 1.0745 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 2.5775 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 1.9182 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 0.6219 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6894 0.3388 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2840 -0.0394 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 -2.0685 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8239 -2.0124 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 4.6616 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0129 -1.3886 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 -3.5509 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 1.7267 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -3.4255 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 -0.3924 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7362 -1.4982 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -3.1037 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -3.8739 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 -4.6739 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 19 2 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m1/s1
4.3 InChlKey
UCEQXRCJXIVODC-WOJBJXKFSA-N
4.4 Canonical SMILES
C1CC2=C3C(=CC=C2)C(=CN3C1)C4C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
4.5 lsomeric SMILES
C1CC2=C3C(=CC=C2)C(=CN3C1)[C@@H]4[C@H](C(=O)NC4=O)C5=CNC6=CC=CC=C65
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
